[Wien] a question about the case.vns

[taojun zhou]

Thank you for your kind reply. 


On Tue, 7 Sep 2004 13:04:38 +0200 (CEST), Peter Blaha
<pblaha at zeus.theochem.tuwien.ac.at> wrote:
> >       When I read the code of lapw0.F, I found the program outputs to
> > the file case.vns, non-sphere potential, with the conjugate of cvalue(line
> > 1284), which is defined as the xc energy in interstitial(line 1142). I
> > don't understand why it don't output potential but energy in interstitial
> > , and obviously potential inside MT sphere. Please tell me the lapw1
> > program how to deal with this potential. Thank you very much.
> 
> Of course lapw0 puts the total potential into case.vns.
> 
> The program is still in the old f77 style, where one had to reuse
> an array in order to save space (memory). Thus vkexc contains after
> subroutine rean4 the total (reanalized) potential (with "zero" inside the
> spheres) and NOT the xc-energy.
> 
> Sorry for these confusions.
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> 
> 
> 
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Taojun Zhou (Mr.)

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